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Pierre-Francois Loos 2020-01-27 18:34:08 +01:00
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Manuscript/srDFT_SC.tex
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\documentclass[aip,jcp,reprint,noshowkeys,superscriptaddress]{revtex4-1}
\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amsmath,amssymb,amsfonts,physics,mhchem,xspace}
\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amsmath,amssymb,amsfonts,physics,mhchem,xspace,subfigure}
\usepackage[utf8]{inputenc}
\usepackage[T1]{fontenc}
@ -620,16 +620,21 @@ The performance of each of these functionals is tested in the following. Note th
\section{Results}
\label{sec:results}
\begin{figure*}
\subfigure[cc-pVDZ]{
\includegraphics[width=0.45\linewidth]{data/H10/DFT_vdzE_relat.pdf}
\includegraphics[width=0.45\linewidth]{data/H10/DFT_vdzE_relat_zoom.pdf}
}
\subfigure[cc-pVTZ]{
\includegraphics[width=0.45\linewidth]{data/H10/DFT_vtzE_relat.pdf}
\includegraphics[width=0.45\linewidth]{data/H10/DFT_vtzE_relat_zoom.pdf}
}
\subfigure[cc-pVQZ]{
\includegraphics[width=0.45\linewidth]{data/H10/DFT_vqzE_relat.pdf}
\includegraphics[width=0.45\linewidth]{data/H10/DFT_vqzE_relat_zoom.pdf}
}
\caption{
Potential energy curves of the H$_{10}$ chain with equally-spaced atoms calculated with MRCI+Q and basis-set corrected MRCI+Q using various basis sets : a,b) cc-pVDZ, c,d) cc-pVTZ and e,f) cc-pVQZ.
Potential energy curves of the H$_{10}$ chain with equally-spaced atoms calculated with MRCI+Q and basis-set corrected MRCI+Q using the cc-pVDZ (top), cc-pVTZ (center) and cc-pVQZ (bottom) basis sets.
The MRCI+Q energies and the estimated exact energies have been extracted from Ref.~\onlinecite{h10_prx}.
% \alert{The reported energy is divided by the number of atoms in the chain.}
\label{fig:H10}}
\end{figure*}
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@ -712,12 +717,16 @@ It should be stressed that the computational cost of the basis-set correction (s
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\begin{figure*}
\subfigure[aug-cc-pVDZ]{
\includegraphics[width=0.45\linewidth]{data/N2/DFT_avdzE_relat.pdf}
\includegraphics[width=0.45\linewidth]{data/N2/DFT_avdzE_relat_zoom.pdf}
}
\subfigure[aug-cc-pVTZ]{
\includegraphics[width=0.45\linewidth]{data/N2/DFT_avtzE_relat.pdf}
\includegraphics[width=0.45\linewidth]{data/N2/DFT_avtzE_relat_zoom.pdf}
}
\caption{
Potential energy curves of the \ce{N2} molecule calculated with exFCI and basis-set corrected exFCI using a,b) the aug-cc-pVDZ and c,d) the aug-cc-pVTZ basis sets. The estimated exact energies are based on a fit of experimental data and obtained from Ref.~\onlinecite{LieCle-JCP-74a}.
Potential energy curves of the \ce{N2} molecule calculated with exFCI and basis-set corrected exFCI using the aug-cc-pVDZ (top) and aug-cc-pVTZ (bottom) basis sets. The estimated exact energies are based on a fit of experimental data and obtained from Ref.~\onlinecite{LieCle-JCP-74a}.
\label{fig:N2}}
\end{figure*}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
@ -752,12 +761,16 @@ Analyzing more carefully the performance of the different types of approximate f
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\begin{figure*}
\includegraphics[width=0.45\linewidth]{data/O2/DFT_avdzE_relat.pdf}
\subfigure[aug-cc-pVDZ]{
\includegraphics[width=0.45\linewidth]{data/O2/DFT_avdzE_relat.pdf}
\includegraphics[width=0.45\linewidth]{data/O2/DFT_avdzE_relat_zoom.pdf}
\includegraphics[width=0.45\linewidth]{data/O2/DFT_avtzE_relat.pdf}
}
\subfigure[aug-cc-pVTZ]{
\includegraphics[width=0.45\linewidth]{data/O2/DFT_avtzE_relat.pdf}
\includegraphics[width=0.45\linewidth]{data/O2/DFT_avtzE_relat_zoom.pdf}
}
\caption{
Potential energy curves of the \ce{O2} molecule calculated with exFCI and basis-set corrected exFCI using a,b) the aug-cc-pVDZ and c,d) the aug-cc-pVTZ basis sets.
Potential energy curves of the \ce{O2} molecule calculated with exFCI and basis-set corrected exFCI using the aug-cc-pVDZ (top) and aug-cc-pVTZ (bottom) basis sets.
The estimated exact energies are based on a fit of experimental data and obtained from Ref.~\onlinecite{LieCle-JCP-74a}.
\label{fig:O2}}
\end{figure*}
@ -779,12 +792,16 @@ The estimated exact energies are based on a fit of experimental data and obtaine
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\begin{figure*}
\subfigure[aug-cc-pVDZ]{
\includegraphics[width=0.45\linewidth]{data/F2/DFT_avdzE_relat.pdf}
\includegraphics[width=0.45\linewidth]{data/F2/DFT_avdzE_relat_zoom.pdf}
}
\subfigure[aug-cc-pVTZ]{
\includegraphics[width=0.45\linewidth]{data/F2/DFT_avtzE_relat.pdf}
\includegraphics[width=0.45\linewidth]{data/F2/DFT_avtzE_relat_zoom.pdf}
}
\caption{
Potential energy curves of the \ce{F2} molecule calculated with exFCI and basis-set corrected exFCI using a,b) the aug-cc-pVDZ and c,d) the aug-cc-pVTZ basis sets.
Potential energy curves of the \ce{F2} molecule calculated with exFCI and basis-set corrected exFCI using the aug-cc-pVDZ (top) and aug-cc-pVTZ (bottom) basis sets.
The estimated exact energies are based on a fit of experimental data and obtained from Ref.~\onlinecite{LieCle-JCP-74a}.
The estimated exact energies are based on a fit of the non-relativistic valence-only CEEIS data extracted from Ref.~\onlinecite{BytNagGorRue-JCP-07}.
\label{fig:F2}}